logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC00513941

 MMsINC code: MMs00137704
Type: Neutral
Formula: C11H12N2O2
SMILES:   OC(=O)CCc1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C11H12N2O2/c1-7-2-3-8-9(6-7)13-10(12-8)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=13.3488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -2.02311  SlogP: 1.88849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297351  Sterimol/B1: 2.51072  Sterimol/B2: 2.81743  Sterimol/B3: 3.1478
  Sterimol/B4: 5.46137  Sterimol/L: 14.5667 
 
 Surface and Volume Properties
  Accessible surface: 431.919  Positive charged surface: 272.656  Negative charged surface: 159.263  Volume: 194.25
  Hydrophobic surface: 286.678  Hydrophilic surface: 145.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00137705
ASINEX-ZINC00513941